2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride

C15H23Cl2N5O2S — CID 119842629

IUPAC2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCOCCNCC(=O)N1CCN(c2ncnc3sccc23)CC1.Cl.Cl
InChIInChI=1S/C15H21N5O2S.2ClH/c1-22-8-3-16-10-13(21)19-4-6-20(7-5-19)14-12-2-9-23-15(12)18-11-17-14;;/h2,9,11,16H,3-8,10H2,1H3;2*1H
InChIKeyLNTVMPTVPMFXSW-UHFFFAOYSA-N
MW408.36 g/mol
LogP1.42
Rot. Bonds6

About 2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride

2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride (PubChem CID 119842629) has the molecular formula C15H23Cl2N5O2S and a molecular weight of 408.36 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride
PubChem CID119842629
Molecular FormulaC15H23Cl2N5O2S
Molecular Weight408.36 g/mol
Exact Mass407.09
IUPAC Name2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCOCCNCC(=O)N1CCN(c2ncnc3sccc23)CC1.Cl.Cl
InChIInChI=1S/C15H21N5O2S.2ClH/c1-22-8-3-16-10-13(21)19-4-6-20(7-5-19)14-12-2-9-23-15(12)18-11-17-14;;/h2,9,11,16H,3-8,10H2,1H3;2*1H
InChIKeyLNTVMPTVPMFXSW-UHFFFAOYSA-N
XLogP1.42
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethylamino)-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119884684
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814543
2-cyclopropyl-2-methoxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 136538650
[4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120641229
2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119842582
[4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 120641230
2-(2-methoxyethylamino)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 119851720
2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid
CID 136552694
2-(2-chlorophenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814510
2-(2-methoxyethylamino)-1-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]ethanone
CID 119887348
2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842585

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride (CID 119842629) is 2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride is COCCNCC(=O)N1CCN(c2ncnc3sccc23)CC1.Cl.Cl.
What is the InChIKey of 2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride?
The InChIKey is LNTVMPTVPMFXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S.2ClH/c1-22-8-3-16-10-13(21)19-4-6-20(7-5-19)14-12-2-9-23-15(12)18-11-17-14;;/h2,9,11,16H,3-8,10H2,1H3;2*1H.
What are the key properties of 2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride?
2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride has a molecular weight of 408.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119842629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).